Artonin N
PubChem CID: 44258669
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| Compound Synonyms | Artonin N, 5,9,11,14-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-6-prop-1-en-2-yl-6,7-dihydrochromeno(7,6-c)xanthen-8-one, 5,9,11,14-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-6-prop-1-en-2-yl-6,7-dihydrochromeno[7,6-c]xanthen-8-one, LMPK12111531, 151606-36-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CC4CCCCC4CC3CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCccO)cccc6O))c=O)cc-ccO)cC=CCOc6cc%10CC%14)C=C)C))))O))))C)C)))))))o6)))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C3CC4CCCOC4CC3CCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,9,11,14-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-6-prop-1-en-2-yl-6,7-dihydrochromeno[7,6-c]xanthen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H30O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)-c1cc3c(cc1CC2)OCC=C3 |
| Inchi Key | GJUZSGIVJPSFRG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | artonin n |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Artonin N |
| Exact Mass | 502.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H30O7/c1-13(2)7-8-15-19(31)12-20-22(24(15)32)26(34)18-11-17(14(3)4)21-23(28(18)36-20)25(33)16-9-10-30(5,6)37-29(16)27(21)35/h7,9-10,12,17,31-33,35H,3,8,11H2,1-2,4-6H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)CC(C4=C3C(=C5C=CC(OC5=C4O)(C)C)O)C(=C)C)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Rigidus (Plant) Rel Props:Reference:ISBN:9788185042145